OEChargesΒΆ

This namespace contains constants used by the legacy function OEAssignPartialCharges to define which charge model to apply. This function is being replaced by OEAssignCharges which uses an object that defines the charge model and any required pre-processing.

AM1

AM1 Mulliken-type charges. A full AM1 geometry optimization is done.

AM1BCC

AM1 Mulliken-type charges with bond-charge corrections. The AM1 optimization is lightly restrained to starting coordinates but no partial charge symmetrization is done (same as OECharges.AM1BCCNoSym).

Note

Note that this differs from the “standard” AM1BCC charging scheme as published, where symmetrization is done (same as OECharges.AM1BCCSym).

AM1BCCNoSym

AM1 Mulliken-type charges with bond-charge corrections. The AM1 optimization is lightly restrained to starting coordinates but no partial charge symmetrization is done.

AM1BCCNoSymSPt

AM1 Mulliken-type charges with bond-charge corrections. Neither AM1 geometry optimization nor partial charge symmetrization is done.

AM1BCCSPt

AM1 Mulliken-type charges with bond-charge corrections. Neither AM1 geometry optimization nor partial charge symmetrization is done. (same as OECharges.AM1BCCNoSymSPt).

AM1BCCSym

AM1 Mulliken-type charges with bond-charge corrections. The AM1 optimization is lightly restrained to starting coordinates and partial charges are symmetrized with respect to bond-topologically equivalent atoms.

AM1BCCSymSPt

AM1 Mulliken-type charges with bond-charge corrections; no AM1 geometry optimization is done. Partial charges are symmetrized with respect to bond-topologically equivalent atoms.

AM1SPt

AM1 Mulliken-type charges; no AM1 geometry optimization is done.

AmberFF94

Amber force field 94 charges for standard amino acids.

AmberFF99

Amber force field 99 charges (same charges as OECharges.AmberFF94).

AmberFF99SB

Amber force field 99SB charges (same charges as OECharges.AmberFF94).

AmberFF99bsc0

Amber force field 99bc0 charges (same charges as OECharges.AmberFF94).

Default

The current default charges, which are OECharges.MMFF94.

Formal

Copies the formal charge field of atoms into the partial charge field.

Gasteiger

Assigns Gasteiger partial charges.

Initial

Smears unit charges in the partial charge field onto resonance shared atoms.

MMFF94

Assigns MMFF94 partial charges.

Max

Number of charge type constants.

NoOp

No operation is performed. This setting is useful for indicating that charges originated elsewhere, such as user input, and have not been changed.

None

Remove all partial charges.

OPLS

OPLS protein dictionary charges.

Warning

This charging model is deprecated. The OEAssignPartialCharges function will throw a deprecated warning message when calling it with this charging model.